1-{1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl}-N-(2-methoxyethyl)piperidine-3-carboxamide

• ChemBase ID: 497714
• Molecular Formular: C19H30ClN3O2S
• Molecular Mass: 399.9784
• Monoisotopic Mass: 399.1747259
• SMILES: N1(CC(C(=O)NCCOC)CCC1)C1CCN(Cc2sc(cc2)Cl)CC1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1ccc(s1)Cl
• InChI: InChI=1S/C19H30ClN3O2S/c1-25-12-8-21-19(24)15-3-2-9-23(13-15)16-6-10-22(11-7-16)14-17-4-5-18(20)26-17/h4-5,15-16H,2-3,6-14H2,1H3,(H,21,24)
• InChIKey: ZWXNLLXSRQFKFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl}-N-(2-methoxyethyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-{1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl}-N-(2-methoxyethyl)piperidine-3-carboxamide
• Synonyms: 1'-[(5-chloro-2-thienyl)methyl]-N-(2-methoxyethyl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.806211
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9427782
• LogD (pH = 7.4): -0.41269004
• Log P: 2.2231467
• Molar Refractivity: 106.8967 cm^3
• Polarizability: 42.044003 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.09
• LOG S: -3.9
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 7